GENERAL INFO

Title: Flupyradifurone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353128
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11ClF2N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1384.04313311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8890 3.8775 3.6735 5.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8517 -129.8816 -112.7176 -21.2643 -10.0258 3.1660

JOB |

Energies

Energy Value Units
SCF Done: -1384.04313311 Eh
Zero-point correction 0.221222 Eh
Thermal correction to Energy 0.237973 Eh
Thermal correction to Enthalpy 0.238917 Eh
Thermal correction to Gibbs Free Energy 0.173866 Eh
Sum of electronic and zero-point Energies -1383.821912 Eh
Sum of electronic and thermal Energies -1383.805160 Eh
Sum of electronic and thermal Enthalpies -1383.804216 Eh
Sum of electronic and thermal Free Energies -1383.869267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8890 3.8775 3.6735 5.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8516 -129.8816 -112.7176 -21.2643 -10.0258 3.1660

JOB |

Energies

Energy Value Units
SCF Done: -1384.04313311 Eh

Energy Value Units
HF -1384.0431331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8890 3.8775 3.6735 5.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8517 -129.8816 -112.7176 -21.2643 -10.0258 3.1660

JOB |

Energies

Energy Value Units
SCF Done: -1384.04313311 Eh

Energy Value Units
HF -1384.0431331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8890 3.8775 3.6735 5.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8517 -129.8816 -112.7176 -21.2643 -10.0258 3.1660

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1384.11152305 Eh

Energy Value Units
HF -1384.111523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8805 3.9037 3.5353 5.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0246 -129.2423 -112.1980 -21.0451 -9.5389 2.8810

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